Interfacial properties of hydrides in α-Zr: a theoretical study. (6th September 2017)

• Record Type: Journal Article
• Authors: Louchez, M-A; Besson, R; Thuinet, L; Legris, A
• Is Part Of: Journal of physics. Volume 29:Number 41(2017)
• Publication Date: 2017-09-06
• Subjects: hydrides -- interfaces -- ab initio calculations -- elastic properties -- segregation; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/aa7f8a
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: In order to better understand hydride formation in zirconium alloys, heterophase interfaces between α -Zr and γ -ZrH are investigated by means of ab initio atomic-scale simulations of multilayers coupled with continuous elasticity. Our approach allows us to separate out the elastic contribution, leading to basal and prismatic α | γ interface energies around 200 m J ⋅ m − 2 and 750 m J ⋅ m − 2 respectively, i.e. values noticeably higher than previously found for coherent particles such as ζ -Zr2 H. By considering interfacial changes of H contents, the possibility of competing elasticity and chemistry effects for interface stability is analyzed. The effects of the strong anisotropy evident in α | γ interface energies on the important practical issue of preferential habit planes are discussed, allowing us to propose a plausible explanation for the experimental results.